N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1,5-dimethylpyrazole-4-carboxamide

C38H46ClN5O6S — CID 168833101

About N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1,5-dimethylpyrazole-4-carboxamide

N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 168833101) has the molecular formula C38H46ClN5O6S and a molecular weight of 736.34 g/mol. Its IUPAC name is N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1,5-dimethylpyrazole-4-carboxamide
• PubChem CID: 168833101
• Molecular Formula: C38H46ClN5O6S
• Molecular Weight: 736.34 g/mol
• Exact Mass: 735.29
• IUPAC Name: N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1,5-dimethylpyrazole-4-carboxamide
• SMILES: CO[C@H]1/C=C\COC(C)(C)C(=O)N=S(=O)(NC(=O)c2cnn(C)c2C)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C38H46ClN5O6S/c1-24-30(20-40-43(24)4)35(45)41-51(47)28-12-15-34-32(19-28)44(22-38(23-49-34)16-6-8-25-18-27(39)11-14-31(25)38)21-26-10-13-29(26)33(48-5)9-7-17-50-37(2,3)36(46)42-51/h7,9,11-12,14-15,18-20,26,29,33H,6,8,10,13,16-17,21-23H2,1-5H3,(H,41,42,45,46,47)/b9-7-/t26-,29+,33-,38-,51?/m0/s1
• InChIKey: PWUFJETWQAUDAI-VGSRXCPKSA-N
• XLogP: 5.96
• TPSA: 124.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.34
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1,5-dimethylpyrazole-4-carboxamide?

The IUPAC name of N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1,5-dimethylpyrazole-4-carboxamide (CID 168833101) is N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1,5-dimethylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1,5-dimethylpyrazole-4-carboxamide?

The canonical SMILES for N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1,5-dimethylpyrazole-4-carboxamide is CO[C@H]1/C=C\COC(C)(C)C(=O)N=S(=O)(NC(=O)c2cnn(C)c2C)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1,5-dimethylpyrazole-4-carboxamide?

The InChIKey is PWUFJETWQAUDAI-VGSRXCPKSA-N. The full InChI is InChI=1S/C38H46ClN5O6S/c1-24-30(20-40-43(24)4)35(45)41-51(47)28-12-15-34-32(19-28)44(22-38(23-49-34)16-6-8-25-18-27(39)11-14-31(25)38)21-26-10-13-29(26)33(48-5)9-7-17-50-37(2,3)36(46)42-51/h7,9,11-12,14-15,18-20,26,29,33H,6,8,10,13,16-17,21-23H2,1-5H3,(H,41,42,45,46,47)/b9-7-/t26-,29+,33-,38-,51?/m0/s1.

What are the key properties of N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1,5-dimethylpyrazole-4-carboxamide?

N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1,5-dimethylpyrazole-4-carboxamide has a molecular weight of 736.34 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 168833101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).